Tinker: Software Tools for Molecular Design

An interoperable Python framework for biomolecular simulation.

Code and resources for the EPSRC BioSimSpace project.

Tinker9: Next Generation of Tinker with GPU Support

Sire Molecular Simulations Framework

A bare metal Python library for building and manipulating protein molecular structures

Simulation of cryo-EM ensemble data from atomic models of molecules exhibiting continuous motions

Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.

ABC-Laboratory is a prototypical simulation software calculating the fluorescence or absorption of different 'biomolecules'. It uses the Godot Game Engive (v.3) and is the result of my Bachelor Hands-on / internship.

De novo cyclic protein polypeptide design using reinforcement learning.

Tools for data generation and data analysis for the eLife research article - "The solubility product extends the buffering concept to heterotypic biomolecular condensates"

Python scripts for the application of dissipation-corrected targeted molecular dynamics analysis.

A collection of scripts and software to assist with biomolecular simulation in our laboratory

Relative Principle Components Analysis (RPCA)